(3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoropentanoic acid

C9H17F2NO3S — CID 139093310

IUPAC(3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoropentanoic acid
SMILESCC[C@@H](N[S@@](=O)C(C)(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C9H17F2NO3S/c1-5-6(9(10,11)7(13)14)12-16(15)8(2,3)4/h6,12H,5H2,1-4H3,(H,13,14)/t6-,16+/m1/s1
InChIKeyAMHVFSBDAQPZNL-KXHHVGMCSA-N
MW257.30 g/mol
LogP1.54
Rot. Bonds5

About (3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoropentanoic acid

(3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoropentanoic acid (PubChem CID 139093310) has the molecular formula C9H17F2NO3S and a molecular weight of 257.30 g/mol. Its IUPAC name is (3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoropentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoropentanoic acid
PubChem CID139093310
Molecular FormulaC9H17F2NO3S
Molecular Weight257.30 g/mol
Exact Mass257.09
IUPAC Name(3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoropentanoic acid
SMILESCC[C@@H](N[S@@](=O)C(C)(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C9H17F2NO3S/c1-5-6(9(10,11)7(13)14)12-16(15)8(2,3)4/h6,12H,5H2,1-4H3,(H,13,14)/t6-,16+/m1/s1
InChIKeyAMHVFSBDAQPZNL-KXHHVGMCSA-N
XLogP1.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoropentanoic acid?
The IUPAC name of (3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoropentanoic acid (CID 139093310) is (3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoropentanoic acid.
What is the SMILES notation for (3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoropentanoic acid?
The canonical SMILES for (3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoropentanoic acid is CC[C@@H](N[S@@](=O)C(C)(C)C)C(F)(F)C(=O)O.
What is the InChIKey of (3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoropentanoic acid?
The InChIKey is AMHVFSBDAQPZNL-KXHHVGMCSA-N. The full InChI is InChI=1S/C9H17F2NO3S/c1-5-6(9(10,11)7(13)14)12-16(15)8(2,3)4/h6,12H,5H2,1-4H3,(H,13,14)/t6-,16+/m1/s1.
What are the key properties of (3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoropentanoic acid?
(3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoropentanoic acid has a molecular weight of 257.30 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoropentanoic acid is sourced from PubChem (CID 139093310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).